Detailed information for compound 1386583

Basic information

Technical information
  • TDR Targets ID: 1386583
  • Name: 5-butyl-6-hydroxy-1-(2-methylphenyl)-2-(2-oxo -2-piperidin-1-ylethyl)sulfanylpyrimidin-4-on e
  • MW: 415.549 | Formula: C22H29N3O3S
  • H donors: 1 H acceptors: 3 LogP: 4.44 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCc1c(=O)nc(n(c1O)c1ccccc1C)SCC(=O)N1CCCCC1
  • InChi: 1S/C22H29N3O3S/c1-3-4-11-17-20(27)23-22(29-15-19(26)24-13-8-5-9-14-24)25(21(17)28)18-12-7-6-10-16(18)2/h6-7,10,12,28H,3-5,8-9,11,13-15H2,1-2H3
  • InChiKey: QZXJNJLSNKMSEA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-butyl-6-hydroxy-1-(2-methylphenyl)-2-[2-oxo-2-(1-piperidyl)ethyl]sulfanyl-pyrimidin-4-one
  • 5-butyl-6-hydroxy-1-(2-methylphenyl)-2-[[2-oxo-2-(1-piperidyl)ethyl]thio]-4-pyrimidinone
  • 5-butyl-6-hydroxy-2-[(2-keto-2-piperidino-ethyl)thio]-1-(2-methylphenyl)pyrimidin-4-one
  • 5-butyl-6-hydroxy-1-(2-methylphenyl)-2-(2-oxo-2-piperidin-1-yl-ethyl)sulfanyl-pyrimidin-4-one
  • MLS000078334
  • SMR000039971
  • STOCK1S-85218
  • Oprea1_197838

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei PAB1-binding protein , putative 0.0047 0.0234 0.0643
Mycobacterium ulcerans hypothetical protein 0.0033 0.0037 0.5
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0275 0.3421 1
Loa Loa (eye worm) hypothetical protein 0.0447 0.5821 1
Trichomonas vaginalis D-aminoacylase, putative 0.0033 0.0037 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0091 0.0846 0.2392
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0253 0.3104 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0093 0.088 0.1511
Echinococcus multilocularis choline O acetyltransferase 0.0091 0.0846 0.0812
Trypanosoma cruzi hypothetical protein, conserved 0.0091 0.0846 0.2392
Loa Loa (eye worm) choline O-acetyltransferase 0.0091 0.0846 0.1399
Trypanosoma brucei carnitine O-palmitoyltransferase, putative 0.0091 0.0846 0.2639
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0091 0.0846 0.2392
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0091 0.0846 0.2392
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0346 0.0914
Trypanosoma cruzi choline/carnitine O-acetyltransferase, putative 0.0091 0.0846 0.2392
Trypanosoma cruzi carnitine O-acetyltransferase, putative 0.0091 0.0846 0.2392
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.0253 0.3104 0.3079
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0212 0.2531 1
Onchocerca volvulus 0.0091 0.0846 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0346 0.031
Trypanosoma cruzi PAB1-binding protein , putative 0.0047 0.0234 0.0583
Mycobacterium ulcerans beta-lactamase 0.0033 0.0037 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0033 0.0037 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0033 0.0037 0.5
Brugia malayi Choline O-acetyltransferase 0.0091 0.0846 0.1454
Onchocerca volvulus 0.0091 0.0846 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0033 0.0037 0.5
Onchocerca volvulus 0.0091 0.0846 1
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.0275 0.3421 0.3397
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0033 0.0037 0.0063
Mycobacterium ulcerans lipase LipD 0.0033 0.0037 0.5
Brugia malayi beta-lactamase family protein 0.0033 0.0037 0.0063
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0447 0.5821 1
Trichomonas vaginalis esterase, putative 0.0033 0.0037 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0091 0.0846 0.2392
Loa Loa (eye worm) hypothetical protein 0.0047 0.0234 0.0341
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0275 0.3421 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0047 0.0234 0.0583
Schistosoma mansoni choline o-acyltransferase 0.0091 0.0846 1
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.0253 0.3104 0.5303
Brugia malayi beta-lactamase family protein 0.0033 0.0037 0.0063
Leishmania major carnitine palmitoyltransferase-like protein 0.0253 0.3104 0.9064
Echinococcus granulosus choline O acetyltransferase 0.0091 0.0846 0.2392
Trypanosoma brucei hypothetical protein, conserved 0.0091 0.0846 0.2639
Brugia malayi latrophilin 2 splice variant baaae 0.0064 0.0466 0.0801
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.0275 0.3421 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0346 0.3822
Loa Loa (eye worm) hypothetical protein 0.0064 0.0466 0.0743
Brugia malayi beta-lactamase 0.0033 0.0037 0.0063
Trypanosoma brucei carnitine O-acetyltransferase, putative 0.0091 0.0846 0.2639
Schistosoma mansoni choline o-acyltransferase 0.0091 0.0846 1
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.0253 0.3104 0.9064
Plasmodium falciparum ataxin-2 like protein, putative 0.0047 0.0234 0.5
Trypanosoma cruzi carnitine O-palmitoyltransferase II, putative 0.0253 0.3104 0.9064
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0346 0.0594
Toxoplasma gondii LsmAD domain-containing protein 0.0047 0.0234 1
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0091 0.0846 0.1399
Brugia malayi Choline O-acetyltransferase 0.0091 0.0846 0.1454
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0346 0.3822
Onchocerca volvulus 0.0091 0.0846 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0033 0.0037 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0346 0.031
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0346 0.0914
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0253 0.3104 0.5333
Mycobacterium leprae conserved hypothetical protein 0.0033 0.0037 0.5
Mycobacterium leprae Probable lipase LipE 0.0033 0.0037 0.5
Mycobacterium ulcerans esterase/lipase LipP 0.0033 0.0037 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0346 0.0535
Trypanosoma cruzi hypothetical protein, conserved 0.0091 0.0846 0.2392
Plasmodium falciparum ataxin-2 like protein, putative 0.0047 0.0234 0.5
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0091 0.0846 0.1454
Trichomonas vaginalis penicillin-binding protein, putative 0.0033 0.0037 0.5
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.0275 0.3421 1
Trypanosoma cruzi hypothetical protein, conserved 0.0091 0.0846 0.2392
Leishmania major carnitine/choline acetyltransferase, putative 0.0091 0.0846 0.2392
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0091 0.0846 0.2392
Loa Loa (eye worm) hypothetical protein 0.0093 0.088 0.1457
Plasmodium vivax ataxin-2 like protein, putative 0.0047 0.0234 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0346 0.3822
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0091 0.0846 0.2639
Schistosoma mansoni hypothetical protein 0.0064 0.0466 0.531
Loa Loa (eye worm) hypothetical protein 0.0091 0.0846 0.1399
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0093 0.088 0.1457
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0093 0.088 0.1511
Brugia malayi hypothetical protein 0.0047 0.0234 0.0402
Leishmania major hypothetical protein, conserved 0.0047 0.0234 0.0583

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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